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PUBCHEM-ZINC05625445

 MMsINC code: MMs03328051
Type: Ionized
Formula: C24H31N4O2+
SMILES:   O(CC)c1ccc(NC(=O)C[NH+]2CCC(CC2)c2[nH]c3cc(C)c(cc3n2)C)cc1
InChI:   InChI=1/C24H30N4O2/c1-4-30-20-7-5-19(6-8-20)25-23(29)15-28-11-9-18(10-12-28)24-26-21-13-16(2)17(3)14-22(21)27-24/h5-8,13-14,18H,4,9-12,15H2,1-3H3,(H,25,29)(H,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.538 g/mol  logS: -5.29373  SlogP: 2.97944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205043  Sterimol/B1: 2.66367  Sterimol/B2: 3.02858  Sterimol/B3: 3.93776
  Sterimol/B4: 7.303  Sterimol/L: 25.1344 
 
 Surface and Volume Properties
  Accessible surface: 752.081  Positive charged surface: 523.935  Negative charged surface: 228.146  Volume: 416.875
  Hydrophobic surface: 629.23  Hydrophilic surface: 122.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03328050
PUBCHEM-ZINC05625445